nmrshiftdb2 is a web database for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction as well as for searching spectra, structures and other properties. Last not least, it features peer-reviewed submission of datasets by its users. The nmrshiftdb2 software is open source, the data is published under an open content license. Currently, only one-dimensional NMR shift data (13C, 1H, 15N, 31P etc.) can be stored, but the architecture of the software allows for future extension to other nuclei, e.g., correlated 1H/13C data, etc. The implemented search algorithms can scan the database for example for the following items: substance name, formula, structure, substructures, chemical shifts, and a Hit List of best matches is generated. Furthermore, a shift prediction algorithm based on the molecular HOSE code and the measured shift data has been included. For proton spectra a prediction based on 3D molecular properties is available.

Firefox is the recommended browser, which we have extensively tested. We recommend the latest release. Firefox 16 has been tested on Windows and Linux. When you want to use the Java Version of nmrshiftdb2 you should download and install the latest version of the Java 2 VM from the Sun Website.

Internet Explorer

IE 8 has been tested and no problems were found. The Sun Java VM should be installed when you want to use the Java version of nmrshiftdb2; when necessary, IE should prompt for this the first time you visit the nmrshiftdb2 site and carry out an automatic installation.

Opera

With Opera 7.x (we tested 7.11 build 406) and Java VM all functionalities of nmrshiftdb2 are available. Some versions of Opera 6.x had problems with JavaScript, so the functions Submit, Search and Predict with Java Version do not operate correctly. Please upgrade to Opera 7.

Konqueror/Safari

Konqueror =>3.1 and Safari >= 1.2 should work. Older versions do not operate correctly for the functions Submit, Search and Predict with the Java version, due to flaws in Konqueror's JavaScript implementation.

Macintosh

On MacOS 10.1 or higher Safari 1.2, Netscape 7.02 and Opera 7.50 (beta) are reported to work with Java VM 1.4.2. On Classic OS, iCab 2.9.7 should work. With other browsers on Macintosh (OS 9 as well as OS X) the so-called "Live-Connect" feature is not available. This means that Submit, Search, Predict do not operate correctly with the Java Version.

nmrshiftdb2 is an open-source, open-access application, and users are strongly encouraged to get involved, not only by submitting spectra, but also by reporting bugs and making suggestions for improvements and new functionalities.

Bugs should be reported to the administrator; please give details, browser and operating system used, date and time of failure. You can also use the bug tracker.